[4-[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-3-fluorophenyl]-3-fluorophenyl]-2-fluorophenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate

C52H55F3O10 — CID 163605741

IUPAC[4-[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-3-fluorophenyl]-3-fluorophenyl]-2-fluorophenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
SMILESCCC1(COCCCCOc2ccc(C(=O)Oc3ccc(-c4ccc(-c5ccc(OC(=O)c6ccc(OCCCCOCC7(CC)COC7)cc6)c(F)c5)c(F)c4)cc3F)cc2)COC1
InChIInChI=1S/C52H55F3O10/c1-3-51(32-60-33-51)30-58-23-5-7-25-62-41-16-9-36(10-17-41)49(56)64-47-21-14-39(28-45(47)54)38-13-20-43(44(53)27-38)40-15-22-48(46(55)29-40)65-50(57)37-11-18-42(19-12-37)63-26-8-6-24-59-31-52(4-2)34-61-35-52/h9-22,27-29H,3-8,23-26,30-35H2,1-2H3
InChIKeyHBPPGWXBBUBSLU-UHFFFAOYSA-N
MW897.00 g/mol
LogP11.08
Rot. Bonds24

About [4-[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-3-fluorophenyl]-3-fluorophenyl]-2-fluorophenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate

[4-[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-3-fluorophenyl]-3-fluorophenyl]-2-fluorophenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate (PubChem CID 163605741) has the molecular formula C52H55F3O10 and a molecular weight of 897.00 g/mol. Its IUPAC name is [4-[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-3-fluorophenyl]-3-fluorophenyl]-2-fluorophenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate.

Molecular Properties

Compound Name[4-[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-3-fluorophenyl]-3-fluorophenyl]-2-fluorophenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
PubChem CID163605741
Molecular FormulaC52H55F3O10
Molecular Weight897.00 g/mol
Exact Mass896.37
IUPAC Name[4-[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-3-fluorophenyl]-3-fluorophenyl]-2-fluorophenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
SMILESCCC1(COCCCCOc2ccc(C(=O)Oc3ccc(-c4ccc(-c5ccc(OC(=O)c6ccc(OCCCCOCC7(CC)COC7)cc6)c(F)c5)c(F)c4)cc3F)cc2)COC1
InChIInChI=1S/C52H55F3O10/c1-3-51(32-60-33-51)30-58-23-5-7-25-62-41-16-9-36(10-17-41)49(56)64-47-21-14-39(28-45(47)54)38-13-20-43(44(53)27-38)40-15-22-48(46(55)29-40)65-50(57)37-11-18-42(19-12-37)63-26-8-6-24-59-31-52(4-2)34-61-35-52/h9-22,27-29H,3-8,23-26,30-35H2,1-2H3
InChIKeyHBPPGWXBBUBSLU-UHFFFAOYSA-N
XLogP11.08
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.00
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-3-fluorophenyl]-3-fluorophenyl]-2-fluorophenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate with MolForge

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Related Compounds

[4-[4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoyl]oxyphenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 102214597
[2,4,5-tris[[4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoyl]oxy]phenyl] 4-[2-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethynyl]benzoate
CID 58690043
[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate;[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate;[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate;[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecoxy)phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate;[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[(3-ethyloxetan-3-yl)methoxy]benzoate;[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate;[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate;[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate;[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[8-[(3-ethyloxetan-3-yl)methoxy]octoxy]benzoate;[4-[4-(trifluoromethoxy)phenyl]phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 161117950
methyl 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate
CID 59197240
[4-(trifluoromethoxy)phenyl] 4-[5-[(3-ethyloxetan-3-yl)methoxy]pentoxy]benzoate
CID 59767509
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxyphenyl]phenyl] 4-[10-[(3-methyloxetan-3-yl)methoxy]decoxy]benzoate
CID 70273180
[4-[4-[1-[2-[4-[4-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoyl]oxyphenyl]benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl]phenyl] 4-[7-[(3-ethyloxetan-3-yl)methoxy]heptyl]benzoate
CID 140904822
1-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]ethanone
CID 59318851
[9,9-dimethyl-7-[4-(trifluoromethoxy)benzoyl]oxyfluoren-2-yl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]benzoate
CID 58586858
[4-(4-cyano-3-fluorophenyl)-2-[methylperoxy(phenyl)methyl]phenyl] 4-[2-[(3-ethyloxetan-3-yl)methoxy]ethoxy]benzoate
CID 58309105
[7-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-9,9-dimethylfluoren-2-yl] 4-cyanobenzoate
CID 89267574
[3-fluoro-4-(trifluoromethoxy)phenyl] 3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]propanoate
CID 59767519

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-3-fluorophenyl]-3-fluorophenyl]-2-fluorophenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate?
The IUPAC name of [4-[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-3-fluorophenyl]-3-fluorophenyl]-2-fluorophenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate (CID 163605741) is [4-[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-3-fluorophenyl]-3-fluorophenyl]-2-fluorophenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate.
What is the SMILES notation for [4-[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-3-fluorophenyl]-3-fluorophenyl]-2-fluorophenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate?
The canonical SMILES for [4-[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-3-fluorophenyl]-3-fluorophenyl]-2-fluorophenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate is CCC1(COCCCCOc2ccc(C(=O)Oc3ccc(-c4ccc(-c5ccc(OC(=O)c6ccc(OCCCCOCC7(CC)COC7)cc6)c(F)c5)c(F)c4)cc3F)cc2)COC1.
What is the InChIKey of [4-[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-3-fluorophenyl]-3-fluorophenyl]-2-fluorophenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate?
The InChIKey is HBPPGWXBBUBSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55F3O10/c1-3-51(32-60-33-51)30-58-23-5-7-25-62-41-16-9-36(10-17-41)49(56)64-47-21-14-39(28-45(47)54)38-13-20-43(44(53)27-38)40-15-22-48(46(55)29-40)65-50(57)37-11-18-42(19-12-37)63-26-8-6-24-59-31-52(4-2)34-61-35-52/h9-22,27-29H,3-8,23-26,30-35H2,1-2H3.
What are the key properties of [4-[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-3-fluorophenyl]-3-fluorophenyl]-2-fluorophenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate?
[4-[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-3-fluorophenyl]-3-fluorophenyl]-2-fluorophenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate has a molecular weight of 897.00 g/mol, XLogP of 11.08, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoyl]oxy-3-fluorophenyl]-3-fluorophenyl]-2-fluorophenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]benzoate is sourced from PubChem (CID 163605741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).